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BDBM50012249

E3L043715
Internal ID: BDB043715
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043715/BDB043715.sdf
Basic Properties
Compound ID
E3L043715
Internal ID
BDB043715
Molecular formula
C33H54N4O9S
Molecular weight
682.881000
Exact mass
682.361150
XLogP
1.4238
TPSA
183.6000
HBA / HBD
9 / 5
Rotatable bonds
17
Heavy atoms / rings
47 / 3
Activity summary
IC50 unknown 0.68000000 nM
1 activity record(s) imported
InChIKey
FDETZHYAYLHPRH-XLJRMFMJSA-N
SMILES
CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)OC(C)C
Aliases
BDBM50012249 (preferred) BDBM50012249 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50012249 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50012249 Open - 10.1021/jm00111a002 PMID: 2066966
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)OC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043715/BDB043715.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043715/BDB043715.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043715/BDB043715.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043715/BDB043715.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043715/BDB043715.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50012249 IC50 0.68 nM Very high DOI: 10.1021/jm00111a002
PMID: 2066966 		1